8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one

C26H36N6O3 — CID 155922100

IUPAC8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)cn3)CC23CCN(CC(C)O)CC3)c1
InChIInChI=1S/C26H36N6O3/c1-19(33)16-30-10-8-26(9-11-30)18-31(24-7-6-21(13-27-24)22-14-28-29-15-22)25(34)32(26)17-20-4-3-5-23(12-20)35-2/h3-7,12-13,19,22,28-29,33H,8-11,14-18H2,1-2H3
InChIKeyJDWSZUCRUVPSPY-UHFFFAOYSA-N
MW480.61 g/mol
LogP1.94
Rot. Bonds7

About 8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one

8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922100) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID155922100
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)cn3)CC23CCN(CC(C)O)CC3)c1
InChIInChI=1S/C26H36N6O3/c1-19(33)16-30-10-8-26(9-11-30)18-31(24-7-6-21(13-27-24)22-14-28-29-15-22)25(34)32(26)17-20-4-3-5-23(12-20)35-2/h3-7,12-13,19,22,28-29,33H,8-11,14-18H2,1-2H3
InChIKeyJDWSZUCRUVPSPY-UHFFFAOYSA-N
XLogP1.94
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922134
3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922080
1-[(3-methoxyphenyl)methyl]-N-methyl-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 155922035
1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922152
8-[2-(dimethylamino)acetyl]-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922141
1-[(3-methoxyphenyl)methyl]-3-(4-pyrazolidin-4-ylphenyl)-8-(pyrazolo[1,5-a]pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922118
8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922149
1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 139532326
methyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 155922052
3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922124
tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 155921998
1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922173

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922100) is 8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)cn3)CC23CCN(CC(C)O)CC3)c1.
What is the InChIKey of 8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is JDWSZUCRUVPSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-19(33)16-30-10-8-26(9-11-30)18-31(24-7-6-21(13-27-24)22-14-28-29-15-22)25(34)32(26)17-20-4-3-5-23(12-20)35-2/h3-7,12-13,19,22,28-29,33H,8-11,14-18H2,1-2H3.
What are the key properties of 8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?
8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 480.61 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).